4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline

C15H17NO2S — CID 63648995

IUPAC4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
SMILESCSc1ccc(OCCOc2ccc(N)cc2)cc1
InChIInChI=1S/C15H17NO2S/c1-19-15-8-6-14(7-9-15)18-11-10-17-13-4-2-12(16)3-5-13/h2-9H,10-11,16H2,1H3
InChIKeyXJNKOEWPLPTNPE-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.45
Rot. Bonds6

About 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline

4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline (PubChem CID 63648995) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
PubChem CID63648995
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
SMILESCSc1ccc(OCCOc2ccc(N)cc2)cc1
InChIInChI=1S/C15H17NO2S/c1-19-15-8-6-14(7-9-15)18-11-10-17-13-4-2-12(16)3-5-13/h2-9H,10-11,16H2,1H3
InChIKeyXJNKOEWPLPTNPE-UHFFFAOYSA-N
XLogP3.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
4-[(4-methylsulfanylphenyl)methoxy]aniline
CID 54908756
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
1-(2-ethoxyethoxy)-4-methylsulfanylbenzene
CID 57317041
5-(4-methylsulfanylphenoxy)pentan-1-amine
CID 63649657
4-[4-[4-[2-(4-aminophenoxy)ethoxy]phenyl]phenyl]aniline
CID 145159211
1-[2-(2-chloroethoxy)ethoxy]-4-methylsulfanylbenzene
CID 63665656
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
4-(2-ethoxyethoxy)aniline
CID 16641299
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
6-(4-methylsulfanylphenoxy)hexan-1-ol
CID 103867882
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline?
The IUPAC name of 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline (CID 63648995) is 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline.
What is the SMILES notation for 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline?
The canonical SMILES for 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline is CSc1ccc(OCCOc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline?
The InChIKey is XJNKOEWPLPTNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-19-15-8-6-14(7-9-15)18-11-10-17-13-4-2-12(16)3-5-13/h2-9H,10-11,16H2,1H3.
What are the key properties of 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline?
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline has a molecular weight of 275.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline is sourced from PubChem (CID 63648995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).